(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

C18H17F3N2O4 — CID 44522192

IUPAC(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)14-3-1-12(2-4-14)11-13-7-9-22(10-8-13)17(24)15-5-6-16(27-15)23(25)26/h1-6,13H,7-11H2
InChIKeySGEQMSVSUBTAGL-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.30
Rot. Bonds4

About (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone

(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (PubChem CID 44522192) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
PubChem CID44522192
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)14-3-1-12(2-4-14)11-13-7-9-22(10-8-13)17(24)15-5-6-16(27-15)23(25)26/h1-6,13H,7-11H2
InChIKeySGEQMSVSUBTAGL-UHFFFAOYSA-N
XLogP4.30
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone (CID 44522192) is (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
The InChIKey is SGEQMSVSUBTAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)14-3-1-12(2-4-14)11-13-7-9-22(10-8-13)17(24)15-5-6-16(27-15)23(25)26/h1-6,13H,7-11H2.
What are the key properties of (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone?
(5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone has a molecular weight of 382.34 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 44522192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).